<html><body><div style="color:#000; background-color:#fff; font-family:garamond, new york, times, serif;font-size:12pt"><div id="yiv106067473"><div><div style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255); font-size: 12pt; font-family: "garamond", "new york", "times", serif;"><div id="yiv106067473yui_3_7_2_15_1358917927192_49"><span id="yiv106067473yui_3_7_2_15_1358917927192_73">Dear all,<br></span></div><div style="color:rgb(0, 0, 0);font-size:16px;background-color:transparent;font-style:normal;" id="yiv106067473yui_3_7_2_15_1358917927192_88"><span id="yiv106067473yui_3_7_2_15_1358917927192_90"><br id="yiv106067473yui_3_7_2_15_1358917927192_92"></span></div><div id="yiv106067473yui_3_7_2_15_1358917927192_83" style="color:rgb(0, 0, 0);font-size:16px;background-color:transparent;font-style:normal;"><span id="yiv106067473yui_3_7_2_15_1358917927192_81">I have calculated electronic structure of Ti doped ZnO in both
GGA and GGA+U scheme. Both scheme predicts Ti doped ZnO is metallic. In contrary, Ti doped ZnO is well known as semiconductor experimentally. At first glance, I thought it was local minimum problem of
DFT+U (like FeO problem in Mr. Himmetoglu's tutorial). Then I try to copy Mr. Himmetoglu's trick to override a "suspected" fully occupied orbitals of Ti. Sadly, nothing change, it's still a metallic.</span><span id="yiv106067473yui_3_7_2_15_1358917927192_112"><br id="yiv106067473yui_3_7_2_15_1358917927192_121"></span></div><div style="color:rgb(0, 0, 0);font-size:16px;background-color:transparent;font-style:normal;" id="yiv106067473yui_3_7_2_15_1358917927192_125"><span id="yiv106067473yui_3_7_2_15_1358917927192_127"><br id="yiv106067473yui_3_7_2_15_1358917927192_129"></span></div><div style="color:rgb(0, 0, 0);font-size:16px;background-color:transparent;font-style:normal;" id="yiv106067473yui_3_7_2_15_1358917927192_119"><span id="yiv106067473yui_3_7_2_15_1358917927192_117">Now, I am confused whether this is a really local minimum problem or intrinsic limitation of DFT it self.</span><span id="yiv106067473yui_3_7_2_15_1358917927192_146"><br
id="yiv106067473yui_3_7_2_15_1358917927192_163"></span></div><div style="color:rgb(0, 0, 0);font-size:16px;background-color:transparent;font-style:normal;" id="yiv106067473yui_3_7_2_15_1358917927192_167"><span id="yiv106067473yui_3_7_2_15_1358917927192_169"><br id="yiv106067473yui_3_7_2_15_1358917927192_171"></span></div><div style="color:rgb(0, 0, 0);font-size:16px;background-color:transparent;font-style:normal;" id="yiv106067473yui_3_7_2_15_1358917927192_161"><span id="yiv106067473yui_3_7_2_15_1358917927192_159">Do anyone here have suggestions so I can get semiconductor Ti doped ZnO in the calculation ?<br></span></div><div style="color:rgb(0, 0, 0);font-size:16px;background-color:transparent;font-style:normal;" id="yiv106067473yui_3_7_2_15_1358917927192_140"><span id="yiv106067473yui_3_7_2_15_1358917927192_142"><br id="yiv106067473yui_3_7_2_15_1358917927192_144"></span></div><div style="color:rgb(0, 0,
0);font-size:16px;background-color:transparent;font-style:normal;" id="yiv106067473yui_3_7_2_15_1358917927192_134"><span id="yiv106067473yui_3_7_2_15_1358917927192_98">Ps.<br id="yiv106067473yui_3_7_2_15_1358917927192_182"></span></div><div style="color:rgb(0, 0, 0);font-size:16px;background-color:transparent;font-style:normal;" id="yiv106067473yui_3_7_2_15_1358917927192_180"><span id="yiv106067473yui_3_7_2_15_1358917927192_178">I have also attached my input and output file.<br></span></div><div style="color:rgb(0, 0, 0);font-size:13px;background-color:transparent;font-style:normal;" id="yiv106067473yui_3_7_2_15_1358917927192_53"><span><font face="lucida console, sans-serif"><font size="2"><b>***<br></b></font></font></span></div><div style="color:rgb(0, 0, 0);font-size:13px;background-color:transparent;font-style:normal;" id="yiv106067473yui_3_7_2_15_1358917927192_55"><span><font face="lucida console, sans-serif"><font size="2"><b>Iwan
Darmadi</b></font></font></span><br><span><font face="lucida console, sans-serif"> Undergrad.Student - Department of Physics</font></span><font face="lucida console, sans-serif"><br></font></div><div style="color:rgb(0, 0, 0);font-size:13px;background-color:transparent;font-style:normal;" id="yiv106067473yui_3_7_2_15_1358917927192_57"><span><font face="lucida console, sans-serif"> Universitas Indonesia</font></span><span class="yiv106067473yui_3_2_0_2_1344683897969186" id="yiv106067473yui_3_7_2_15_1358917927192_78"><br></span></div></div></div></div></div></body></html>